tert-butyl 4-amino-4-isocyanoazepane-1-carboxylate

C12H21N3O2 — CID 123170075

IUPACtert-butyl 4-amino-4-isocyanoazepane-1-carboxylate
SMILES[C-]#[N+]C1(N)CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H21N3O2/c1-11(2,3)17-10(16)15-8-5-6-12(13,14-4)7-9-15/h5-9,13H2,1-3H3
InChIKeyJMJPDXRDLZPFNE-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.98
Rot. Bonds

About tert-butyl 4-amino-4-isocyanoazepane-1-carboxylate

tert-butyl 4-amino-4-isocyanoazepane-1-carboxylate (PubChem CID 123170075) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is tert-butyl 4-amino-4-isocyanoazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-4-isocyanoazepane-1-carboxylate
PubChem CID123170075
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nametert-butyl 4-amino-4-isocyanoazepane-1-carboxylate
SMILES[C-]#[N+]C1(N)CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H21N3O2/c1-11(2,3)17-10(16)15-8-5-6-12(13,14-4)7-9-15/h5-9,13H2,1-3H3
InChIKeyJMJPDXRDLZPFNE-UHFFFAOYSA-N
XLogP1.98
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-4-carboxylic acid
CID 44607608
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 4-isocyano-4-methylsulfanylpiperidine-1-carboxylate
CID 158931018
(3S)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 26601059
tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate
CID 56698914
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 4-(2-hydroxyethyl)-4-isocyanopiperidine-1-carboxylate
CID 88867098
tert-butyl 2-amino-2-(hydroxymethyl)-7-azaspiro[2.6]nonane-7-carboxylate
CID 84712733

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-4-isocyanoazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-4-isocyanoazepane-1-carboxylate (CID 123170075) is tert-butyl 4-amino-4-isocyanoazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-4-isocyanoazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-4-isocyanoazepane-1-carboxylate is [C-]#[N+]C1(N)CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-amino-4-isocyanoazepane-1-carboxylate?
The InChIKey is JMJPDXRDLZPFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-11(2,3)17-10(16)15-8-5-6-12(13,14-4)7-9-15/h5-9,13H2,1-3H3.
What are the key properties of tert-butyl 4-amino-4-isocyanoazepane-1-carboxylate?
tert-butyl 4-amino-4-isocyanoazepane-1-carboxylate has a molecular weight of 239.32 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-4-isocyanoazepane-1-carboxylate is sourced from PubChem (CID 123170075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).